(1S,5R,13R,14S,17R)-10-(2,4-dinitrophenoxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-ol

• ChemBase ID: 125221
• Molecular Formular: C23H21N3O7
• Molecular Mass: 451.42874
• Monoisotopic Mass: 451.13795003
• SMILES: [O-][N+](=O)c1ccc(Oc2c3O[C@@H]4[C@@]56c3c(cc2)C[C@@H](N(CC5)C)[C@@H]6C=C[C@@H]4O)c([N+](=O)[O-])c1
• Canonical SMILES: CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C23H21N3O7/c1-24-9-8-23-14-4-5-17(27)22(23)33-21-19(6-2-12(20(21)23)10-15(14)24)32-18-7-3-13(25(28)29)11-16(18)26(30)31/h2-7,11,14-15,17,22,27H,8-10H2,1H3/t14-,15+,17-,22-,23-/m0/s1
• InChIKey: LRGWIFMZKBJNGI-KARMISDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13R,14S,17R)-10-(2,4-dinitrophenoxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraen-14-ol
• IUPAC Traditional name: 2,4-dinitrophenylmorphine
• Synonyms: 7,8-Didehydro-3-α-(2',4'- dinitro)phenoxy-4,5-α-epoxy-17-methylmorphinan-6-α-ol; 2,4-Dinitrophenylmorphine

Database IDs

• CAS Number: 58534-70-6
• PubChem SID: 162219571
• PubChem CID: 5745390
• Chemspider ID: 4676589
• Wikipedia Title: 2,4-Dinitrophenylmorphine

CALCULATED PROPERTIES

• Acid pKa: 13.782737
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3880752
• LogD (pH = 7.4): 1.1296554
• Log P: 2.8808782
• Molar Refractivity: 119.0317 cm^3
• Polarizability: 44.242092 Å^3
• Polar Surface Area: 133.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: R